FMO DATABASE

FMODB ID: ZZ1QN

Calculation Name: 3ON6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether | 1,2-ethanediol | chloride ion

Ligand 3-letter code: PEG | EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ON6

Chain ID: A

ChEMBL ID:

UniProt ID: A7M0J6

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	443
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9029380.851872
FMO2-HF: Nuclear repulsion	8850323.399257
FMO2-HF: Total energy	-179057.452615
FMO2-MP2: Total energy	-179576.617674

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:39:TYR)

Summations of interaction energy for fragment #1(A:39:TYR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-66.501	-55.265	12.469	-6.665	-17.041	-0.008

Interaction energy analysis for fragmet #1(A:39:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.926

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	41	THR	0	0.020	0.014	3.831	-1.136	0.436	-0.011	-0.612	-0.949	0.001
32	A	70	ALA	0	0.041	0.003	2.587	-1.634	-0.970	0.657	-0.331	-0.990	-0.001
33	A	71	ARG	1	0.915	0.969	2.204	15.488	18.310	7.446	-2.990	-7.278	0.026
34	A	72	LEU	0	0.078	0.023	4.158	-0.228	0.049	0.031	0.036	-0.344	0.001
36	A	74	TRP	0	-0.076	-0.024	2.613	-10.758	-5.039	4.347	-2.752	-7.315	-0.035
37	A	75	MET	0	-0.004	0.010	4.519	2.114	2.296	-0.001	-0.016	-0.165	0.000
4	A	42	ASN	0	-0.007	-0.011	5.545	-0.937	-0.937	0.000	0.000	0.000	0.000
5	A	43	ARG	1	0.711	0.799	8.101	25.725	25.725	0.000	0.000	0.000	0.000
6	A	44	PRO	0	0.007	0.009	10.583	-0.855	-0.855	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.798	-0.887	13.245	-18.598	-18.598	0.000	0.000	0.000	0.000
8	A	46	THR	0	0.003	-0.019	14.604	0.569	0.569	0.000	0.000	0.000	0.000
9	A	47	SER	0	-0.052	-0.027	16.438	0.720	0.720	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.856	0.915	17.775	17.518	17.518	0.000	0.000	0.000	0.000
11	A	49	ARG	1	0.818	0.940	12.034	21.825	21.825	0.000	0.000	0.000	0.000
12	A	50	LEU	0	-0.012	0.007	18.690	0.520	0.520	0.000	0.000	0.000	0.000
13	A	51	PHE	0	-0.008	-0.010	20.727	0.706	0.706	0.000	0.000	0.000	0.000
14	A	52	VAL	0	0.009	0.000	18.573	-0.854	-0.854	0.000	0.000	0.000	0.000
15	A	53	SER	0	-0.028	-0.032	19.612	0.611	0.611	0.000	0.000	0.000	0.000
16	A	54	GLN	0	0.044	0.012	19.468	-1.220	-1.220	0.000	0.000	0.000	0.000
17	A	55	ALA	0	0.012	0.009	19.936	-0.560	-0.560	0.000	0.000	0.000	0.000
18	A	56	VAL	0	0.003	0.004	16.244	-0.363	-0.363	0.000	0.000	0.000	0.000
19	A	57	GLU	-1	-0.771	-0.858	14.339	-21.460	-21.460	0.000	0.000	0.000	0.000
20	A	58	GLN	0	-0.029	-0.018	15.135	-0.783	-0.783	0.000	0.000	0.000	0.000
21	A	59	GLN	0	-0.043	-0.013	16.639	0.348	0.348	0.000	0.000	0.000	0.000
22	A	60	ILE	0	0.031	0.006	10.760	-0.550	-0.550	0.000	0.000	0.000	0.000
23	A	61	ALA	0	-0.019	-0.008	11.933	-1.560	-1.560	0.000	0.000	0.000	0.000
24	A	62	HIS	0	0.014	0.005	13.003	-0.848	-0.848	0.000	0.000	0.000	0.000
25	A	63	ILE	0	-0.012	-0.009	11.805	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	64	LYS	1	0.803	0.875	6.807	34.866	34.866	0.000	0.000	0.000	0.000
27	A	65	GLN	0	-0.053	-0.020	10.103	-0.437	-0.437	0.000	0.000	0.000	0.000
28	A	66	LEU	0	-0.018	0.003	12.700	0.616	0.616	0.000	0.000	0.000	0.000
29	A	67	LEU	0	-0.024	0.006	9.949	0.704	0.704	0.000	0.000	0.000	0.000
30	A	68	THR	0	0.002	0.000	9.494	-2.012	-2.012	0.000	0.000	0.000	0.000
31	A	69	ASN	0	0.009	0.002	6.057	-5.362	-5.362	0.000	0.000	0.000	0.000
35	A	73	ALA	0	0.019	0.010	6.043	1.198	1.198	0.000	0.000	0.000	0.000
38	A	76	PHE	0	0.013	0.004	7.375	2.512	2.512	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.848	-0.914	6.549	-35.315	-35.315	0.000	0.000	0.000	0.000
40	A	78	ASN	0	0.008	-0.007	5.232	0.586	0.586	0.000	0.000	0.000	0.000
41	A	79	CYS	0	-0.069	-0.018	8.878	2.580	2.580	0.000	0.000	0.000	0.000
42	A	80	PHE	0	0.041	0.019	12.049	1.671	1.671	0.000	0.000	0.000	0.000
43	A	81	PRO	0	0.006	0.024	12.241	1.508	1.508	0.000	0.000	0.000	0.000
44	A	82	ASN	0	0.036	0.033	13.706	1.640	1.640	0.000	0.000	0.000	0.000
45	A	83	THR	0	0.045	0.035	15.254	0.502	0.502	0.000	0.000	0.000	0.000
46	A	84	LEU	0	-0.016	0.003	18.326	0.606	0.606	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-0.758	-0.859	13.616	-20.165	-20.165	0.000	0.000	0.000	0.000
48	A	86	THR	0	-0.023	-0.032	15.963	0.267	0.267	0.000	0.000	0.000	0.000
49	A	87	THR	0	-0.042	-0.024	18.863	0.572	0.572	0.000	0.000	0.000	0.000
50	A	88	VAL	0	0.010	0.007	22.061	0.657	0.657	0.000	0.000	0.000	0.000
51	A	89	HIS	0	0.013	0.008	24.116	0.048	0.048	0.000	0.000	0.000	0.000
52	A	90	PHE	0	-0.001	-0.001	27.213	0.299	0.299	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.742	-0.869	29.033	-8.938	-8.938	0.000	0.000	0.000	0.000
54	A	92	GLY	0	-0.010	-0.005	31.369	0.250	0.250	0.000	0.000	0.000	0.000
55	A	93	LYS	1	0.733	0.856	32.554	8.719	8.719	0.000	0.000	0.000	0.000
56	A	94	ASP	-1	-0.879	-0.938	35.026	-8.199	-8.199	0.000	0.000	0.000	0.000
57	A	95	ASP	-1	-0.830	-0.879	34.047	-8.940	-8.940	0.000	0.000	0.000	0.000
58	A	96	THR	0	-0.043	-0.051	27.420	-0.204	-0.204	0.000	0.000	0.000	0.000
59	A	97	PHE	0	-0.005	0.015	28.881	0.074	0.074	0.000	0.000	0.000	0.000
60	A	98	VAL	0	-0.012	-0.037	24.337	-0.393	-0.393	0.000	0.000	0.000	0.000
61	A	99	TYR	0	0.031	0.028	24.302	0.172	0.172	0.000	0.000	0.000	0.000
62	A	100	THR	0	0.029	0.020	23.762	-0.587	-0.587	0.000	0.000	0.000	0.000
63	A	101	GLY	0	-0.001	-0.010	20.467	-0.605	-0.605	0.000	0.000	0.000	0.000
64	A	102	ASP	-1	-0.823	-0.912	19.781	-13.453	-13.453	0.000	0.000	0.000	0.000
65	A	103	ILE	0	0.000	0.006	21.956	0.401	0.401	0.000	0.000	0.000	0.000
66	A	104	HIS	0	0.012	0.014	25.566	-0.303	-0.303	0.000	0.000	0.000	0.000
67	A	105	ALA	0	0.033	0.013	27.307	0.352	0.352	0.000	0.000	0.000	0.000
68	A	106	MET	0	-0.029	0.018	27.898	-0.378	-0.378	0.000	0.000	0.000	0.000
69	A	107	TRP	0	0.034	0.006	28.115	0.328	0.328	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.019	0.011	29.471	-0.254	-0.254	0.000	0.000	0.000	0.000
71	A	109	ARG	1	0.797	0.885	27.765	9.741	9.741	0.000	0.000	0.000	0.000
72	A	110	ASP	-1	-0.829	-0.922	24.845	-11.501	-11.501	0.000	0.000	0.000	0.000
73	A	111	SER	0	0.036	-0.007	25.454	-0.257	-0.257	0.000	0.000	0.000	0.000
74	A	112	GLY	0	-0.029	-0.009	27.032	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	113	ALA	0	-0.041	-0.029	24.370	0.004	0.004	0.000	0.000	0.000	0.000
76	A	114	GLN	0	-0.023	-0.037	21.575	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	115	VAL	0	0.040	0.009	21.435	-0.553	-0.553	0.000	0.000	0.000	0.000
78	A	116	TRP	0	-0.046	-0.006	23.713	0.409	0.409	0.000	0.000	0.000	0.000
79	A	117	PRO	0	-0.014	-0.005	20.103	0.277	0.277	0.000	0.000	0.000	0.000
80	A	118	TYR	0	-0.016	-0.036	17.544	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	119	VAL	0	0.032	0.022	22.866	0.242	0.242	0.000	0.000	0.000	0.000
82	A	120	GLN	0	-0.030	-0.010	22.677	0.402	0.402	0.000	0.000	0.000	0.000
83	A	121	LEU	0	-0.056	-0.039	20.066	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	122	ALA	0	0.040	0.024	24.751	0.060	0.060	0.000	0.000	0.000	0.000
85	A	123	ASN	0	-0.039	-0.044	27.689	0.321	0.321	0.000	0.000	0.000	0.000
86	A	124	LYS	1	0.890	0.952	23.299	12.813	12.813	0.000	0.000	0.000	0.000
87	A	125	ASP	-1	-0.769	-0.864	23.853	-12.792	-12.792	0.000	0.000	0.000	0.000
88	A	126	ALA	0	0.047	0.019	26.922	0.127	0.127	0.000	0.000	0.000	0.000
89	A	127	GLU	-1	-0.787	-0.871	26.957	-9.829	-9.829	0.000	0.000	0.000	0.000
90	A	128	LEU	0	-0.015	-0.005	22.639	0.046	0.046	0.000	0.000	0.000	0.000
91	A	129	LYS	1	0.917	0.970	26.252	9.246	9.246	0.000	0.000	0.000	0.000
92	A	130	LYS	1	0.845	0.902	29.608	9.691	9.691	0.000	0.000	0.000	0.000
93	A	131	MET	0	-0.013	0.032	24.073	0.228	0.228	0.000	0.000	0.000	0.000
94	A	132	LEU	0	0.040	0.010	25.548	0.158	0.158	0.000	0.000	0.000	0.000
95	A	133	ALA	0	-0.001	-0.005	28.937	0.222	0.222	0.000	0.000	0.000	0.000
96	A	134	GLY	0	0.015	0.012	31.764	0.285	0.285	0.000	0.000	0.000	0.000
97	A	135	VAL	0	0.008	0.004	27.262	0.139	0.139	0.000	0.000	0.000	0.000
98	A	136	ILE	0	-0.024	0.001	30.730	0.235	0.235	0.000	0.000	0.000	0.000
99	A	137	LYS	1	0.855	0.923	33.525	8.697	8.697	0.000	0.000	0.000	0.000
100	A	138	ARG	1	0.786	0.869	32.383	9.165	9.165	0.000	0.000	0.000	0.000
101	A	139	GLN	0	0.037	-0.003	29.995	0.339	0.339	0.000	0.000	0.000	0.000
102	A	140	PHE	0	0.000	-0.017	34.878	0.205	0.205	0.000	0.000	0.000	0.000
103	A	141	LYS	1	0.855	0.908	37.866	7.926	7.926	0.000	0.000	0.000	0.000
104	A	142	CYS	0	-0.045	-0.009	35.622	0.128	0.128	0.000	0.000	0.000	0.000
105	A	143	ILE	0	0.017	0.005	37.247	0.186	0.186	0.000	0.000	0.000	0.000
106	A	144	ASN	0	-0.036	-0.049	40.141	0.337	0.337	0.000	0.000	0.000	0.000
107	A	145	ILE	0	0.006	0.034	39.372	0.247	0.247	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.779	-0.891	41.460	-6.846	-6.846	0.000	0.000	0.000	0.000
109	A	147	PRO	0	-0.030	0.006	40.721	-0.188	-0.188	0.000	0.000	0.000	0.000
110	A	148	TYR	0	-0.048	-0.060	40.963	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	149	ALA	0	-0.013	0.005	38.173	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	150	ASN	0	-0.022	-0.011	32.858	0.150	0.150	0.000	0.000	0.000	0.000
113	A	151	ALA	0	-0.021	-0.005	32.029	-0.292	-0.292	0.000	0.000	0.000	0.000
114	A	152	PHE	0	0.011	-0.004	32.917	0.295	0.295	0.000	0.000	0.000	0.000
115	A	153	ASN	0	0.000	-0.011	32.731	-0.597	-0.597	0.000	0.000	0.000	0.000
116	A	154	MET	0	-0.034	-0.011	29.690	0.095	0.095	0.000	0.000	0.000	0.000
117	A	155	ASN	0	-0.065	-0.044	33.912	0.250	0.250	0.000	0.000	0.000	0.000
118	A	156	SER	0	-0.009	-0.031	37.619	0.011	0.011	0.000	0.000	0.000	0.000
119	A	157	GLU	-1	-0.826	-0.929	34.222	-8.685	-8.685	0.000	0.000	0.000	0.000
120	A	158	GLY	0	0.001	-0.004	38.056	0.076	0.076	0.000	0.000	0.000	0.000
121	A	159	GLY	0	0.018	0.015	36.192	-0.175	-0.175	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.931	-0.981	32.776	-8.938	-8.938	0.000	0.000	0.000	0.000
123	A	161	TRP	0	0.032	0.010	33.304	0.338	0.338	0.000	0.000	0.000	0.000
124	A	162	MET	0	-0.051	-0.005	38.540	0.238	0.238	0.000	0.000	0.000	0.000
125	A	163	SER	0	-0.062	-0.024	40.726	0.190	0.190	0.000	0.000	0.000	0.000
126	A	164	ASP	-1	-0.753	-0.845	39.476	-7.633	-7.633	0.000	0.000	0.000	0.000
127	A	165	LEU	0	-0.064	-0.029	42.772	0.141	0.141	0.000	0.000	0.000	0.000
128	A	166	THR	0	-0.035	-0.046	42.575	0.018	0.018	0.000	0.000	0.000	0.000
129	A	167	ASP	-1	-0.873	-0.922	45.946	-6.360	-6.360	0.000	0.000	0.000	0.000
130	A	168	MET	0	-0.041	-0.006	39.104	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	169	LYS	1	0.885	0.928	42.457	7.014	7.014	0.000	0.000	0.000	0.000
132	A	170	PRO	0	0.049	0.027	41.223	-0.161	-0.161	0.000	0.000	0.000	0.000
133	A	171	GLU	-1	-0.824	-0.893	39.038	-7.496	-7.496	0.000	0.000	0.000	0.000
134	A	172	LEU	0	-0.092	-0.040	37.463	-0.209	-0.209	0.000	0.000	0.000	0.000
135	A	173	HIS	0	0.025	0.022	31.632	0.108	0.108	0.000	0.000	0.000	0.000
136	A	174	GLU	-1	-0.796	-0.905	33.692	-8.750	-8.750	0.000	0.000	0.000	0.000
137	A	175	ARG	1	0.785	0.873	36.285	6.876	6.876	0.000	0.000	0.000	0.000
138	A	176	LYS	1	0.819	0.928	33.776	8.905	8.905	0.000	0.000	0.000	0.000
139	A	177	TRP	0	0.013	-0.005	37.620	-0.150	-0.150	0.000	0.000	0.000	0.000
140	A	178	GLU	0	-0.042	-0.050	33.566	-0.097	-0.097	0.000	0.000	0.000	0.000
141	A	179	ILE	0	0.009	0.008	37.269	-0.108	-0.108	0.000	0.000	0.000	0.000
142	A	180	ASP	-1	-0.804	-0.915	32.433	-9.066	-9.066	0.000	0.000	0.000	0.000
143	A	181	SER	0	0.018	0.010	33.658	-0.247	-0.247	0.000	0.000	0.000	0.000
144	A	182	LEU	0	-0.013	-0.003	34.707	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	183	CYS	0	-0.096	-0.027	35.311	0.129	0.129	0.000	0.000	0.000	0.000
146	A	184	TYR	0	-0.013	-0.028	28.020	-0.137	-0.137	0.000	0.000	0.000	0.000
147	A	185	PRO	0	0.046	0.029	31.990	-0.149	-0.149	0.000	0.000	0.000	0.000
148	A	186	ILE	0	-0.023	0.000	33.689	0.014	0.014	0.000	0.000	0.000	0.000
149	A	187	ARG	1	0.853	0.937	26.754	10.706	10.706	0.000	0.000	0.000	0.000
150	A	188	LEU	0	0.018	0.008	27.914	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	189	ALA	0	0.026	0.012	31.226	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	190	TYR	0	-0.033	-0.050	34.424	0.023	0.023	0.000	0.000	0.000	0.000
153	A	191	HIS	0	0.024	0.016	27.121	0.410	0.410	0.000	0.000	0.000	0.000
154	A	192	TYR	0	-0.016	-0.035	30.690	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	193	TRP	0	-0.001	0.005	32.366	0.070	0.070	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.784	0.879	34.538	7.905	7.905	0.000	0.000	0.000	0.000
157	A	195	THR	0	-0.029	0.001	29.189	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	196	THR	0	-0.037	-0.029	31.203	0.036	0.036	0.000	0.000	0.000	0.000
159	A	197	GLY	0	-0.020	0.003	33.876	0.114	0.114	0.000	0.000	0.000	0.000
160	A	198	ASP	-1	-0.854	-0.879	35.896	-8.096	-8.096	0.000	0.000	0.000	0.000
161	A	199	ALA	0	0.028	-0.001	37.536	-0.107	-0.107	0.000	0.000	0.000	0.000
162	A	200	SER	0	-0.059	-0.049	38.508	0.103	0.103	0.000	0.000	0.000	0.000
163	A	201	ILE	0	-0.001	0.004	35.111	0.082	0.082	0.000	0.000	0.000	0.000
164	A	202	PHE	0	-0.029	-0.019	38.082	0.019	0.019	0.000	0.000	0.000	0.000
165	A	203	SER	0	0.076	0.034	41.682	0.219	0.219	0.000	0.000	0.000	0.000
166	A	204	ASP	-1	-0.835	-0.934	43.867	-6.471	-6.471	0.000	0.000	0.000	0.000
167	A	205	GLU	-1	-0.862	-0.898	41.887	-7.394	-7.394	0.000	0.000	0.000	0.000
168	A	206	TRP	0	0.012	0.020	40.134	-0.100	-0.100	0.000	0.000	0.000	0.000
169	A	207	LEU	0	-0.037	-0.020	42.485	0.051	0.051	0.000	0.000	0.000	0.000
170	A	208	THR	0	-0.052	-0.034	45.745	0.137	0.137	0.000	0.000	0.000	0.000
171	A	209	ALA	0	0.032	0.022	41.177	0.043	0.043	0.000	0.000	0.000	0.000
172	A	210	ILE	0	-0.004	-0.011	41.839	0.013	0.013	0.000	0.000	0.000	0.000
173	A	211	ALA	0	0.010	0.007	44.040	0.063	0.063	0.000	0.000	0.000	0.000
174	A	212	LYS	1	0.842	0.924	44.619	6.860	6.860	0.000	0.000	0.000	0.000
175	A	213	VAL	0	0.007	0.026	41.003	0.014	0.014	0.000	0.000	0.000	0.000
176	A	214	LEU	0	-0.014	-0.012	43.966	0.040	0.040	0.000	0.000	0.000	0.000
177	A	215	LYS	1	0.863	0.918	47.156	6.297	6.297	0.000	0.000	0.000	0.000
178	A	216	THR	0	0.004	-0.010	43.227	0.090	0.090	0.000	0.000	0.000	0.000
179	A	217	PHE	0	-0.001	-0.029	40.345	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.875	0.908	45.946	6.040	6.040	0.000	0.000	0.000	0.000
181	A	219	GLU	-1	-0.813	-0.871	48.864	-6.138	-6.138	0.000	0.000	0.000	0.000
182	A	220	GLN	0	0.024	0.018	45.133	0.072	0.072	0.000	0.000	0.000	0.000
183	A	221	GLN	0	-0.049	-0.038	47.621	0.041	0.041	0.000	0.000	0.000	0.000
184	A	222	ARG	1	0.745	0.868	46.416	6.458	6.458	0.000	0.000	0.000	0.000
185	A	223	LYS	1	0.781	0.867	52.003	5.890	5.890	0.000	0.000	0.000	0.000
186	A	224	GLU	-1	-0.895	-0.951	55.128	-5.254	-5.254	0.000	0.000	0.000	0.000
187	A	225	ASP	-1	-0.817	-0.909	55.534	-5.508	-5.508	0.000	0.000	0.000	0.000
188	A	226	PRO	0	-0.042	-0.010	53.010	-0.110	-0.110	0.000	0.000	0.000	0.000
189	A	227	LYS	1	0.853	0.942	51.587	5.456	5.456	0.000	0.000	0.000	0.000
190	A	228	GLY	0	0.046	0.026	50.876	-0.126	-0.126	0.000	0.000	0.000	0.000
191	A	229	PRO	0	-0.064	-0.042	49.697	0.014	0.014	0.000	0.000	0.000	0.000
192	A	230	TYR	0	-0.021	-0.030	41.314	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	231	ARG	1	0.844	0.936	47.530	6.047	6.047	0.000	0.000	0.000	0.000
194	A	232	PHE	0	-0.007	0.006	39.286	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	233	GLN	0	-0.051	-0.018	43.760	0.105	0.105	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.813	0.867	35.262	8.128	8.128	0.000	0.000	0.000	0.000
197	A	235	LYS	1	0.930	0.961	42.311	6.769	6.769	0.000	0.000	0.000	0.000
198	A	236	THR	0	0.003	-0.001	37.073	-0.147	-0.147	0.000	0.000	0.000	0.000
199	A	237	GLU	-1	-0.885	-0.939	35.274	-7.998	-7.998	0.000	0.000	0.000	0.000
200	A	238	ARG	1	0.825	0.909	30.270	9.169	9.169	0.000	0.000	0.000	0.000
201	A	239	ALA	0	0.000	-0.012	36.546	0.035	0.035	0.000	0.000	0.000	0.000
202	A	240	LEU	0	-0.017	0.004	34.864	0.126	0.126	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.778	-0.871	34.172	-8.840	-8.840	0.000	0.000	0.000	0.000
204	A	242	THR	0	0.020	-0.002	37.154	0.129	0.129	0.000	0.000	0.000	0.000
205	A	243	MET	0	0.005	0.033	41.004	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	244	THR	0	0.026	-0.018	43.455	0.100	0.100	0.000	0.000	0.000	0.000
207	A	245	ASN	0	-0.038	-0.039	45.981	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	246	ASP	-1	-0.862	-0.941	49.723	-5.805	-5.805	0.000	0.000	0.000	0.000
209	A	247	GLY	0	0.073	0.041	46.648	0.043	0.043	0.000	0.000	0.000	0.000
210	A	248	TRP	0	0.035	0.012	47.099	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	249	GLY	0	0.043	0.040	45.489	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	250	ASN	0	-0.005	0.000	44.368	0.225	0.225	0.000	0.000	0.000	0.000
213	A	251	PRO	0	-0.012	-0.006	47.125	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	252	VAL	0	0.017	0.014	46.839	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	253	LYS	1	0.869	0.959	49.974	5.646	5.646	0.000	0.000	0.000	0.000
216	A	254	PRO	0	0.060	0.043	51.266	-0.104	-0.104	0.000	0.000	0.000	0.000
217	A	255	VAL	0	-0.078	-0.046	49.314	0.069	0.069	0.000	0.000	0.000	0.000
218	A	256	GLY	0	0.037	0.018	50.662	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	257	LEU	0	-0.070	-0.022	44.411	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	258	ILE	0	0.005	0.004	43.579	0.112	0.112	0.000	0.000	0.000	0.000
221	A	259	ALA	0	-0.001	0.002	43.550	-0.146	-0.146	0.000	0.000	0.000	0.000
222	A	260	SER	0	-0.015	-0.024	38.159	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	261	ALA	0	0.025	0.025	41.091	0.063	0.063	0.000	0.000	0.000	0.000
224	A	262	PHE	0	-0.001	-0.001	35.955	0.005	0.005	0.000	0.000	0.000	0.000
225	A	263	ARG	1	0.841	0.905	33.062	8.372	8.372	0.000	0.000	0.000	0.000
226	A	264	PRO	0	0.011	0.011	29.802	-0.038	-0.038	0.000	0.000	0.000	0.000
227	A	265	SER	0	-0.047	-0.051	28.834	-0.217	-0.217	0.000	0.000	0.000	0.000
228	A	266	ASP	-1	-0.779	-0.845	29.893	-9.658	-9.658	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.746	-0.836	31.586	-9.061	-9.061	0.000	0.000	0.000	0.000
230	A	268	ALA	0	-0.002	-0.011	34.250	0.040	0.040	0.000	0.000	0.000	0.000
231	A	269	THR	0	-0.082	-0.048	37.563	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	270	THR	0	-0.060	-0.022	38.869	0.126	0.126	0.000	0.000	0.000	0.000
233	A	271	PHE	0	-0.021	-0.025	41.070	0.222	0.222	0.000	0.000	0.000	0.000
234	A	272	GLN	0	0.021	0.001	41.821	-0.201	-0.201	0.000	0.000	0.000	0.000
235	A	273	PHE	0	-0.029	0.009	42.354	-0.109	-0.109	0.000	0.000	0.000	0.000
236	A	274	LEU	0	0.008	0.010	35.360	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	275	VAL	0	0.005	0.014	38.376	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	276	PRO	0	0.015	0.007	33.714	0.034	0.034	0.000	0.000	0.000	0.000
239	A	277	SER	0	0.033	0.002	35.434	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	278	ASN	0	-0.019	-0.016	36.813	0.223	0.223	0.000	0.000	0.000	0.000
241	A	279	PHE	0	0.006	-0.008	37.266	0.118	0.118	0.000	0.000	0.000	0.000
242	A	280	PHE	0	0.033	0.020	32.490	0.030	0.030	0.000	0.000	0.000	0.000
243	A	281	ALA	0	0.046	0.026	36.782	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	282	VAL	0	-0.046	-0.013	39.913	0.118	0.118	0.000	0.000	0.000	0.000
245	A	283	THR	0	-0.035	-0.060	36.322	0.187	0.187	0.000	0.000	0.000	0.000
246	A	284	SER	0	-0.032	-0.022	36.966	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	285	LEU	0	-0.009	-0.001	38.914	0.067	0.067	0.000	0.000	0.000	0.000
248	A	286	ARG	1	0.787	0.845	41.894	7.033	7.033	0.000	0.000	0.000	0.000
249	A	287	LYS	1	0.937	0.980	34.072	8.828	8.828	0.000	0.000	0.000	0.000
250	A	288	ALA	0	0.033	0.015	40.337	0.027	0.027	0.000	0.000	0.000	0.000
251	A	289	ALA	0	0.005	0.000	42.245	0.113	0.113	0.000	0.000	0.000	0.000
252	A	290	GLU	-1	-0.804	-0.863	41.392	-7.396	-7.396	0.000	0.000	0.000	0.000
253	A	291	ILE	0	0.029	0.035	38.814	0.100	0.100	0.000	0.000	0.000	0.000
254	A	292	LEU	0	0.001	0.001	43.345	0.120	0.120	0.000	0.000	0.000	0.000
255	A	293	ASN	0	0.010	0.006	46.653	0.234	0.234	0.000	0.000	0.000	0.000
256	A	294	THR	0	-0.057	-0.034	44.502	0.146	0.146	0.000	0.000	0.000	0.000
257	A	295	VAL	0	-0.016	-0.012	42.549	0.085	0.085	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.020	-0.014	45.153	0.040	0.040	0.000	0.000	0.000	0.000
259	A	297	LYS	1	0.853	0.934	48.079	6.436	6.436	0.000	0.000	0.000	0.000
260	A	298	LYS	1	0.951	0.979	49.648	6.139	6.139	0.000	0.000	0.000	0.000
261	A	299	PRO	0	0.063	0.031	50.914	-0.087	-0.087	0.000	0.000	0.000	0.000
262	A	300	ASP	-1	-0.899	-0.949	52.708	-5.619	-5.619	0.000	0.000	0.000	0.000
263	A	301	LEU	0	0.056	0.022	48.903	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	302	ALA	0	0.042	0.037	48.163	-0.110	-0.110	0.000	0.000	0.000	0.000
265	A	303	LYS	1	0.955	0.987	49.198	5.516	5.516	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.830	-0.878	50.290	-6.003	-6.003	0.000	0.000	0.000	0.000
267	A	305	CYS	0	-0.027	-0.009	45.720	-0.078	-0.078	0.000	0.000	0.000	0.000
268	A	306	THR	0	-0.025	-0.021	47.178	-0.086	-0.086	0.000	0.000	0.000	0.000
269	A	307	THR	0	-0.075	-0.053	48.635	0.004	0.004	0.000	0.000	0.000	0.000
270	A	308	LEU	0	0.043	0.036	46.754	0.031	0.031	0.000	0.000	0.000	0.000
271	A	309	SER	0	-0.035	-0.021	44.737	-0.080	-0.080	0.000	0.000	0.000	0.000
272	A	310	ASN	0	0.021	0.003	46.329	-0.167	-0.167	0.000	0.000	0.000	0.000
273	A	311	GLU	-1	-0.822	-0.865	49.021	-5.899	-5.899	0.000	0.000	0.000	0.000
274	A	312	VAL	0	0.031	0.014	43.584	0.018	0.018	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.823	-0.883	44.566	-6.873	-6.873	0.000	0.000	0.000	0.000
276	A	314	ALA	0	-0.035	-0.023	45.941	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	315	ALA	0	0.013	0.008	47.965	0.045	0.045	0.000	0.000	0.000	0.000
278	A	316	LEU	0	0.001	-0.003	41.581	0.003	0.003	0.000	0.000	0.000	0.000
279	A	317	LYS	1	0.896	0.941	45.070	6.692	6.692	0.000	0.000	0.000	0.000
280	A	318	LYS	1	0.893	0.974	46.751	5.722	5.722	0.000	0.000	0.000	0.000
281	A	319	TYR	0	0.017	-0.007	47.422	0.130	0.130	0.000	0.000	0.000	0.000
282	A	320	ALA	0	0.034	0.030	41.894	-0.037	-0.037	0.000	0.000	0.000	0.000
283	A	321	VAL	0	-0.026	-0.001	42.059	-0.174	-0.174	0.000	0.000	0.000	0.000
284	A	322	TYR	0	0.053	0.045	41.867	0.137	0.137	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.062	-0.047	43.421	-0.154	-0.154	0.000	0.000	0.000	0.000
286	A	324	HIS	0	0.106	0.048	39.243	0.189	0.189	0.000	0.000	0.000	0.000
287	A	325	PRO	0	-0.020	-0.013	43.095	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	326	LYS	1	0.807	0.893	36.224	7.830	7.830	0.000	0.000	0.000	0.000
289	A	327	TYR	0	-0.020	-0.041	35.117	-0.099	-0.099	0.000	0.000	0.000	0.000
290	A	328	GLY	0	0.032	0.029	39.792	-0.050	-0.050	0.000	0.000	0.000	0.000
291	A	329	LYS	1	0.883	0.940	42.377	6.343	6.343	0.000	0.000	0.000	0.000
292	A	330	ILE	0	0.032	0.017	38.028	-0.124	-0.124	0.000	0.000	0.000	0.000
293	A	331	TYR	0	-0.038	-0.059	37.140	0.264	0.264	0.000	0.000	0.000	0.000
294	A	332	ALA	0	-0.003	0.008	38.218	-0.100	-0.100	0.000	0.000	0.000	0.000
295	A	333	PHE	0	0.024	0.001	32.453	-0.055	-0.055	0.000	0.000	0.000	0.000
296	A	334	GLU	-1	-0.706	-0.846	37.423	-7.844	-7.844	0.000	0.000	0.000	0.000
297	A	335	VAL	0	-0.007	0.001	40.274	0.092	0.092	0.000	0.000	0.000	0.000
298	A	336	ASP	-1	-0.676	-0.834	44.108	-6.196	-6.196	0.000	0.000	0.000	0.000
299	A	337	GLY	0	0.011	0.009	47.327	0.097	0.097	0.000	0.000	0.000	0.000
300	A	338	PHE	0	-0.091	-0.071	50.030	0.201	0.201	0.000	0.000	0.000	0.000
301	A	339	GLY	0	-0.042	-0.023	49.969	0.114	0.114	0.000	0.000	0.000	0.000
302	A	340	ASN	0	-0.082	-0.030	46.053	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	341	GLN	0	-0.044	-0.056	43.379	-0.046	-0.046	0.000	0.000	0.000	0.000
304	A	342	LEU	0	0.006	0.006	37.730	0.018	0.018	0.000	0.000	0.000	0.000
305	A	343	LEU	0	-0.032	-0.013	38.477	-0.139	-0.139	0.000	0.000	0.000	0.000
306	A	344	MET	0	-0.006	0.003	32.519	0.056	0.056	0.000	0.000	0.000	0.000
307	A	345	ASP	-1	-0.763	-0.897	30.351	-9.263	-9.263	0.000	0.000	0.000	0.000
308	A	346	ASP	-1	-0.789	-0.895	28.755	-9.835	-9.835	0.000	0.000	0.000	0.000
309	A	347	ALA	0	-0.021	-0.015	24.012	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	348	ASN	0	-0.076	-0.063	25.464	-0.520	-0.520	0.000	0.000	0.000	0.000
311	A	349	VAL	0	0.022	0.020	25.665	0.360	0.360	0.000	0.000	0.000	0.000
312	A	350	PRO	0	-0.012	-0.002	28.282	-0.084	-0.084	0.000	0.000	0.000	0.000
313	A	351	SER	0	0.054	0.023	27.778	0.152	0.152	0.000	0.000	0.000	0.000
314	A	352	LEU	0	-0.038	-0.032	30.900	0.018	0.018	0.000	0.000	0.000	0.000
315	A	353	ILE	0	-0.012	-0.012	25.854	0.080	0.080	0.000	0.000	0.000	0.000
316	A	354	ALA	0	0.022	0.013	27.373	-0.141	-0.141	0.000	0.000	0.000	0.000
317	A	355	LEU	0	0.029	0.025	28.920	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	356	PRO	0	-0.041	-0.030	30.527	0.054	0.054	0.000	0.000	0.000	0.000
319	A	357	TYR	0	-0.064	-0.034	24.344	0.131	0.131	0.000	0.000	0.000	0.000
320	A	358	LEU	0	-0.037	-0.011	28.788	-0.146	-0.146	0.000	0.000	0.000	0.000
321	A	359	GLY	0	-0.045	-0.016	31.290	0.125	0.125	0.000	0.000	0.000	0.000
322	A	360	ASP	-1	-0.809	-0.889	34.004	-8.442	-8.442	0.000	0.000	0.000	0.000
323	A	361	VAL	0	-0.026	-0.013	34.770	0.277	0.277	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.945	0.974	35.032	7.306	7.306	0.000	0.000	0.000	0.000
325	A	363	VAL	0	0.062	0.029	30.431	0.151	0.151	0.000	0.000	0.000	0.000
326	A	364	ASN	0	-0.014	-0.014	33.723	-0.033	-0.033	0.000	0.000	0.000	0.000
327	A	365	ASP	-1	-0.790	-0.868	36.572	-7.399	-7.399	0.000	0.000	0.000	0.000
328	A	366	PRO	0	0.009	0.001	37.528	-0.158	-0.158	0.000	0.000	0.000	0.000
329	A	367	ILE	0	0.015	0.018	38.925	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	368	TYR	0	0.007	0.015	29.673	-0.072	-0.072	0.000	0.000	0.000	0.000
331	A	369	GLN	0	-0.010	-0.019	31.698	-0.186	-0.186	0.000	0.000	0.000	0.000
332	A	370	ASN	0	-0.101	-0.030	34.641	-0.206	-0.206	0.000	0.000	0.000	0.000
333	A	371	THR	0	0.015	-0.019	33.951	-0.028	-0.028	0.000	0.000	0.000	0.000
334	A	372	ARG	1	0.796	0.882	25.842	10.312	10.312	0.000	0.000	0.000	0.000
335	A	373	LYS	1	0.875	0.943	30.400	8.192	8.192	0.000	0.000	0.000	0.000
336	A	374	PHE	0	0.009	0.015	32.095	-0.090	-0.090	0.000	0.000	0.000	0.000
337	A	375	VAL	0	-0.018	0.000	29.431	-0.063	-0.063	0.000	0.000	0.000	0.000
338	A	376	TRP	0	-0.065	-0.035	21.851	-0.237	-0.237	0.000	0.000	0.000	0.000
339	A	377	SER	0	0.018	-0.002	28.757	0.041	0.041	0.000	0.000	0.000	0.000
340	A	378	GLU	-1	-0.917	-0.971	29.944	-9.167	-9.167	0.000	0.000	0.000	0.000
341	A	379	ASP	-1	-0.827	-0.868	32.175	-7.674	-7.674	0.000	0.000	0.000	0.000
342	A	380	ASN	0	-0.039	-0.022	30.250	0.366	0.366	0.000	0.000	0.000	0.000
343	A	381	PRO	0	0.005	-0.009	32.153	-0.195	-0.195	0.000	0.000	0.000	0.000
344	A	382	TYR	0	0.014	0.006	29.541	-0.032	-0.032	0.000	0.000	0.000	0.000
345	A	383	PHE	0	-0.013	0.005	25.543	-0.408	-0.408	0.000	0.000	0.000	0.000
346	A	384	PHE	0	0.015	0.006	24.813	0.250	0.250	0.000	0.000	0.000	0.000
347	A	385	LYS	1	0.935	0.953	23.769	10.350	10.350	0.000	0.000	0.000	0.000
348	A	386	GLY	0	0.002	-0.012	23.013	0.379	0.379	0.000	0.000	0.000	0.000
349	A	387	THR	0	-0.045	-0.028	20.490	-0.087	-0.087	0.000	0.000	0.000	0.000
350	A	388	ALA	0	-0.019	-0.005	16.205	-0.370	-0.370	0.000	0.000	0.000	0.000
351	A	389	GLY	0	0.014	-0.001	16.710	-0.690	-0.690	0.000	0.000	0.000	0.000
352	A	390	GLU	-1	-0.878	-0.939	19.163	-10.537	-10.537	0.000	0.000	0.000	0.000
353	A	391	GLY	0	0.034	-0.001	21.115	-0.499	-0.499	0.000	0.000	0.000	0.000
354	A	392	ILE	0	-0.029	-0.006	23.290	0.311	0.311	0.000	0.000	0.000	0.000
355	A	393	GLY	0	0.043	0.017	23.903	-0.529	-0.529	0.000	0.000	0.000	0.000
356	A	394	GLY	0	0.043	0.014	25.799	0.114	0.114	0.000	0.000	0.000	0.000
357	A	395	PRO	0	-0.058	-0.027	28.888	-0.124	-0.124	0.000	0.000	0.000	0.000
358	A	396	HIS	1	0.838	0.942	26.484	10.089	10.089	0.000	0.000	0.000	0.000
359	A	397	ILE	0	-0.013	-0.014	24.330	0.042	0.042	0.000	0.000	0.000	0.000
360	A	398	GLY	0	0.025	0.027	27.638	0.115	0.115	0.000	0.000	0.000	0.000
361	A	399	TYR	0	-0.019	-0.027	27.984	-0.137	-0.137	0.000	0.000	0.000	0.000
362	A	400	ASP	-1	-0.848	-0.924	25.129	-10.090	-10.090	0.000	0.000	0.000	0.000
363	A	401	MET	0	-0.024	0.018	20.937	-0.431	-0.431	0.000	0.000	0.000	0.000
364	A	402	ILE	0	-0.011	0.011	20.023	0.296	0.296	0.000	0.000	0.000	0.000
365	A	403	TRP	0	0.063	0.031	20.060	-0.532	-0.532	0.000	0.000	0.000	0.000
366	A	404	PRO	0	-0.001	0.009	15.912	0.245	0.245	0.000	0.000	0.000	0.000
367	A	405	MET	0	0.003	0.057	17.995	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	406	SER	0	-0.015	-0.004	20.842	0.261	0.261	0.000	0.000	0.000	0.000
369	A	407	ILE	0	0.032	0.016	17.278	0.283	0.283	0.000	0.000	0.000	0.000
370	A	408	MET	0	-0.012	0.002	17.194	-0.237	-0.237	0.000	0.000	0.000	0.000
371	A	409	MET	0	-0.001	0.014	19.584	0.329	0.329	0.000	0.000	0.000	0.000
372	A	410	LYS	1	0.862	0.942	22.291	11.530	11.530	0.000	0.000	0.000	0.000
373	A	411	ALA	0	0.011	-0.004	19.685	0.269	0.269	0.000	0.000	0.000	0.000
374	A	412	PHE	0	0.010	-0.011	20.817	0.257	0.257	0.000	0.000	0.000	0.000
375	A	413	THR	0	-0.074	-0.046	23.689	0.359	0.359	0.000	0.000	0.000	0.000
376	A	414	SER	0	-0.041	-0.043	23.918	0.385	0.385	0.000	0.000	0.000	0.000
377	A	415	GLN	0	-0.025	-0.024	25.858	0.166	0.166	0.000	0.000	0.000	0.000
378	A	416	ASN	0	0.000	-0.006	24.693	-0.065	-0.065	0.000	0.000	0.000	0.000
379	A	417	ASP	-1	-0.747	-0.849	21.731	-12.368	-12.368	0.000	0.000	0.000	0.000
380	A	418	ALA	0	0.041	0.019	20.343	-0.623	-0.623	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.762	-0.800	20.208	-11.242	-11.242	0.000	0.000	0.000	0.000
382	A	420	ILE	0	0.039	0.020	18.476	-0.444	-0.444	0.000	0.000	0.000	0.000
383	A	421	LYS	1	0.866	0.924	14.451	15.400	15.400	0.000	0.000	0.000	0.000
384	A	422	THR	0	-0.032	-0.026	15.379	-0.802	-0.802	0.000	0.000	0.000	0.000
385	A	423	CYS	0	-0.063	-0.030	16.332	-0.178	-0.178	0.000	0.000	0.000	0.000
386	A	424	ILE	0	0.003	-0.004	12.302	-0.509	-0.509	0.000	0.000	0.000	0.000
387	A	425	LYS	1	0.966	0.980	11.021	16.623	16.623	0.000	0.000	0.000	0.000
388	A	426	MET	0	0.041	0.045	11.724	-0.459	-0.459	0.000	0.000	0.000	0.000
389	A	427	LEU	0	-0.019	0.005	12.866	-0.066	-0.066	0.000	0.000	0.000	0.000
390	A	428	MET	0	-0.063	-0.031	6.785	-0.717	-0.717	0.000	0.000	0.000	0.000
391	A	429	ASP	-1	-0.939	-0.958	8.054	-20.906	-20.906	0.000	0.000	0.000	0.000
392	A	430	THR	0	-0.068	-0.057	10.489	0.527	0.527	0.000	0.000	0.000	0.000
393	A	431	ASP	-1	-0.784	-0.878	6.808	-26.172	-26.172	0.000	0.000	0.000	0.000
394	A	432	ALA	0	-0.035	-0.002	10.226	-0.319	-0.319	0.000	0.000	0.000	0.000
395	A	433	GLY	0	-0.029	-0.018	6.107	0.006	0.006	0.000	0.000	0.000	0.000
396	A	434	THR	0	-0.060	-0.048	6.310	-2.767	-2.767	0.000	0.000	0.000	0.000
397	A	435	GLY	0	0.003	-0.005	6.082	-1.445	-1.445	0.000	0.000	0.000	0.000
398	A	436	PHE	0	-0.027	-0.034	6.710	-0.238	-0.238	0.000	0.000	0.000	0.000
399	A	437	MET	0	-0.026	0.001	10.505	0.903	0.903	0.000	0.000	0.000	0.000
400	A	438	HIS	1	0.832	0.916	11.993	18.759	18.759	0.000	0.000	0.000	0.000
401	A	439	GLU	-1	-0.827	-0.892	16.404	-11.474	-11.474	0.000	0.000	0.000	0.000
402	A	440	SER	0	-0.048	-0.042	19.806	0.321	0.321	0.000	0.000	0.000	0.000
403	A	441	PHE	0	0.040	0.003	16.421	-0.542	-0.542	0.000	0.000	0.000	0.000
404	A	442	HIS	0	0.063	0.022	18.414	0.201	0.201	0.000	0.000	0.000	0.000
405	A	443	LYS	1	0.812	0.915	19.031	9.632	9.632	0.000	0.000	0.000	0.000
406	A	444	ASN	0	0.006	-0.006	20.524	-0.066	-0.066	0.000	0.000	0.000	0.000
407	A	445	ASP	-1	-0.864	-0.934	16.444	-14.885	-14.885	0.000	0.000	0.000	0.000
408	A	446	PRO	0	0.007	0.006	13.292	0.171	0.171	0.000	0.000	0.000	0.000
409	A	447	LYS	1	0.894	0.939	12.832	15.794	15.794	0.000	0.000	0.000	0.000
410	A	448	ASN	0	-0.022	0.013	15.338	0.067	0.067	0.000	0.000	0.000	0.000
411	A	449	PHE	0	-0.001	-0.011	13.949	-0.097	-0.097	0.000	0.000	0.000	0.000
412	A	450	THR	0	-0.014	-0.019	18.172	0.060	0.060	0.000	0.000	0.000	0.000
413	A	451	ARG	1	0.867	0.903	19.112	12.159	12.159	0.000	0.000	0.000	0.000
414	A	452	SER	0	-0.032	-0.003	15.554	-0.657	-0.657	0.000	0.000	0.000	0.000
415	A	453	TRP	0	-0.030	-0.015	14.859	-1.059	-1.059	0.000	0.000	0.000	0.000
416	A	454	PHE	0	0.044	0.026	16.722	0.875	0.875	0.000	0.000	0.000	0.000
417	A	455	ALA	0	0.074	0.037	17.668	-0.433	-0.433	0.000	0.000	0.000	0.000
418	A	456	TRP	0	0.026	0.018	18.662	-0.348	-0.348	0.000	0.000	0.000	0.000
419	A	457	GLN	0	0.020	-0.018	17.648	-0.350	-0.350	0.000	0.000	0.000	0.000
420	A	458	ASN	0	0.014	-0.006	13.625	-0.966	-0.966	0.000	0.000	0.000	0.000
421	A	459	THR	0	0.027	-0.005	15.377	-0.574	-0.574	0.000	0.000	0.000	0.000
422	A	460	LEU	0	-0.031	-0.005	17.862	-0.071	-0.071	0.000	0.000	0.000	0.000
423	A	461	PHE	0	0.075	0.015	10.599	0.083	0.083	0.000	0.000	0.000	0.000
424	A	462	GLY	0	-0.024	-0.014	14.420	-0.563	-0.563	0.000	0.000	0.000	0.000
425	A	463	GLU	-1	-0.809	-0.907	15.317	-12.617	-12.617	0.000	0.000	0.000	0.000
426	A	464	LEU	0	-0.028	-0.004	16.832	0.393	0.393	0.000	0.000	0.000	0.000
427	A	465	ILE	0	0.008	0.000	12.948	0.327	0.327	0.000	0.000	0.000	0.000
428	A	466	LEU	0	-0.013	0.000	16.179	0.200	0.200	0.000	0.000	0.000	0.000
429	A	467	LYS	1	0.862	0.948	18.008	12.513	12.513	0.000	0.000	0.000	0.000
430	A	468	LEU	0	0.003	-0.004	17.724	0.377	0.377	0.000	0.000	0.000	0.000
431	A	469	VAL	0	-0.013	-0.007	15.460	0.238	0.238	0.000	0.000	0.000	0.000
432	A	470	ASN	0	-0.035	-0.017	18.868	0.294	0.294	0.000	0.000	0.000	0.000
433	A	471	GLU	-1	-0.940	-0.978	22.085	-11.470	-11.470	0.000	0.000	0.000	0.000
434	A	472	GLY	0	-0.001	0.006	22.384	0.388	0.388	0.000	0.000	0.000	0.000
435	A	473	LYS	1	0.831	0.895	20.445	12.097	12.097	0.000	0.000	0.000	0.000
436	A	474	VAL	0	0.041	0.011	15.783	-0.554	-0.554	0.000	0.000	0.000	0.000
437	A	475	ASP	-1	-0.859	-0.931	15.897	-15.577	-15.577	0.000	0.000	0.000	0.000
438	A	476	LEU	0	-0.080	-0.026	16.649	-0.336	-0.336	0.000	0.000	0.000	0.000
439	A	477	LEU	0	0.003	0.002	13.319	-0.441	-0.441	0.000	0.000	0.000	0.000
440	A	478	ASN	0	0.025	0.002	12.004	-2.233	-2.233	0.000	0.000	0.000	0.000
441	A	479	SER	0	-0.034	0.001	12.687	-0.095	-0.095	0.000	0.000	0.000	0.000
442	A	480	ILE	0	-0.066	-0.036	8.911	1.091	1.091	0.000	0.000	0.000	0.000
443	A	481	GLN	-1	-0.901	-0.936	7.067	-26.613	-26.613	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:TYR)